2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid

C15H20N2O5 — CID 70256518

IUPAC2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESC=CC(=O)N(CC(=O)NC(CC(C)C)C(=O)O)c1ccco1
InChIInChI=1S/C15H20N2O5/c1-4-13(19)17(14-6-5-7-22-14)9-12(18)16-11(15(20)21)8-10(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,18)(H,20,21)
InChIKeyYSWFDDCTIXSLGW-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.41
Rot. Bonds8

About 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 70256518) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID70256518
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESC=CC(=O)N(CC(=O)NC(CC(C)C)C(=O)O)c1ccco1
InChIInChI=1S/C15H20N2O5/c1-4-13(19)17(14-6-5-7-22-14)9-12(18)16-11(15(20)21)8-10(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,18)(H,20,21)
InChIKeyYSWFDDCTIXSLGW-UHFFFAOYSA-N
XLogP1.41
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-furylamino)-3-hydroxy-propanoic acid
CID 504251
2-Furylglycine
CID 20498189
Furylalanin
CID 24820175
Furyl-acryloyl-glycyl-leucinamide
CID 69565047
Furyl aspartic acid
CID 123533628
gamma-Glutamyl-2-furyl-alanine
CID 91055712
Furyl-acryloyl-alanyl-lysine
CID 129670956
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
CID 18609753
(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609755
(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609756
(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609758
2-[Furan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 20186822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 70256518) is 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid is C=CC(=O)N(CC(=O)NC(CC(C)C)C(=O)O)c1ccco1.
What is the InChIKey of 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is YSWFDDCTIXSLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-13(19)17(14-6-5-7-22-14)9-12(18)16-11(15(20)21)8-10(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,18)(H,20,21).
What are the key properties of 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70256518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).